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Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…
We present two new methods for performing ab initio calculations of excited states for closed-shell systems within the in-medium similarity renormalization group (IMSRG) framework. Both are based on combining the IMSRG with simple many-body…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The recently proposed diagrammatic expansion (DE) technique for the full Gutzwiller wave function (GWF) is applied to the Anderson lattice model (ALM). This approach allows for a systematic evaluation of the expectation values with GWF in…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
We present a benchmark study of generator coordinate method (GCM) combined with eigenvector continuation (EC) in two different schemes for the low-lying states of Lipkin-Meshkov-Glick (LMG) model, where the interaction strength is treated…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
Quantum embedding (QE) methods such as the Ghost Gutzwiller Approximation (gGA) offer a powerful approach to simulating strongly-correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary…
Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged…
Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae. In turn, the "harmonium mode" or "Moshinsky atom" constitutes a…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
We present benchmark calculations of the Anderson lattice model based on the recently-developed "ghost Gutzwiller approximation". Our analysis shows that, in some parameters regimes, the predictions of the standard Gutzwiller approximation…
For the simulation of equilibrium states and finite-temperature response functions of strongly-correlated quantum many-body systems, we compare the efficiencies of two different approaches in the framework of the density matrix…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…
Dynamical mean field theory (DMFT) combined with the local density approximation (LDA) is widely used in solids to predict properties of correlated systems. In this paper, its application to one of the simplest strongly correlated systems,…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…